2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid

C14H21NO4 — CID 171858801

IUPAC2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid
SMILESCNCC(O)C(O)c1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-14(2,13(18)19)10-6-4-9(5-7-10)12(17)11(16)8-15-3/h4-7,11-12,15-17H,8H2,1-3H3,(H,18,19)
InChIKeyOKKGXQKNYUGIJQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.66
Rot. Bonds6

About 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid

2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid (PubChem CID 171858801) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid
PubChem CID171858801
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid
SMILESCNCC(O)C(O)c1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-14(2,13(18)19)10-6-4-9(5-7-10)12(17)11(16)8-15-3/h4-7,11-12,15-17H,8H2,1-3H3,(H,18,19)
InChIKeyOKKGXQKNYUGIJQ-UHFFFAOYSA-N
XLogP0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
CID 171860845
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
CID 171858536
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
3-(methylamino)-1-(4-propylphenyl)propane-1,2-diol
CID 171857789
3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859140
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid (CID 171858801) is 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid is CNCC(O)C(O)c1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid?
The InChIKey is OKKGXQKNYUGIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,13(18)19)10-6-4-9(5-7-10)12(17)11(16)8-15-3/h4-7,11-12,15-17H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid?
2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid has a molecular weight of 267.32 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171858801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).